(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C25H34N2O4 — CID 127041035

IUPAC(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOCCOc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIInChI=1S/C25H34N2O4/c1-29-15-16-31-23-17-18(13-14-22(23)30-2)24-20-11-7-8-12-21(20)25(28)27(26-24)19-9-5-3-4-6-10-19/h7-8,13-14,17,19-21H,3-6,9-12,15-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyVZBSYCDYSSJMAN-LEWJYISDSA-N
MW426.56 g/mol
LogP4.57
Rot. Bonds7

About (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 127041035) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID127041035
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOCCOc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIInChI=1S/C25H34N2O4/c1-29-15-16-31-23-17-18(13-14-22(23)30-2)24-20-11-7-8-12-21(20)25(28)27(26-24)19-9-5-3-4-6-10-19/h7-8,13-14,17,19-21H,3-6,9-12,15-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyVZBSYCDYSSJMAN-LEWJYISDSA-N
XLogP4.57
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 127041035) is (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COCCOc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC.
What is the InChIKey of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is VZBSYCDYSSJMAN-LEWJYISDSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-29-15-16-31-23-17-18(13-14-22(23)30-2)24-20-11-7-8-12-21(20)25(28)27(26-24)19-9-5-3-4-6-10-19/h7-8,13-14,17,19-21H,3-6,9-12,15-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 426.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 127041035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).